NaCaTmGe2O7

Alexandria ALEX

Alex-ID: agm010898802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaCaTmGe2O7

Alex-ID

agm010898802

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

337.00

Å³

Cell a

5.6363

Cell b

7.0353

Cell c

9.0600

α angle

110.27

β angle

89.84

γ angle

90.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCaTmGe2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0327

eV/atom

Formation energy

-2.8088

eV/atom

Corrected total energy

-170.8797

Raw total energy

-161.0477

Electronic Structure

Indirect band gap

3.6823

Direct band gap

3.7065

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E7_70_spg11

Decomposition

Ca3Tm2(GeO4)3 Na4Tm2Ge4O13 CaGeO3

Computed at

2024-04-23 16:31:06.437284

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010898802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010898802
data_agm010898802
_cell_length_a     5.63627
_cell_length_b     7.03531
_cell_length_c     9.06005
_cell_angle_alpha  110.26558
_cell_angle_beta   89.83906
_cell_angle_gamma  90.59937
_cell_volume       336.99965
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.73592 0.75773 0.00193 1.00000
  Na2 Na 0.26408 0.24227 0.99807 1.00000
  Ca1 Ca 0.23673 0.15326 0.54594 1.00000
  Ca2 Ca 0.76327 0.84674 0.45406 1.00000
  Tm1 Tm 0.77100 0.21727 0.27238 1.00000
  Tm2 Tm 0.22900 0.78273 0.72762 1.00000
  Ge1 Ge 0.75054 0.13275 0.83121 1.00000
  Ge2 Ge 0.24946 0.86725 0.16879 1.00000
  Ge3 Ge 0.70420 0.45064 0.67681 1.00000
  Ge4 Ge 0.29580 0.54936 0.32319 1.00000
  O1 O 0.70929 0.39791 0.85930 1.00000
  O2 O 0.29071 0.60209 0.14070 1.00000
  O3 O 0.04225 0.07694 0.75752 1.00000
  O4 O 0.47051 0.00265 0.30852 1.00000
  O5 O 0.95775 0.92306 0.24248 1.00000
  O6 O 0.52949 0.99735 0.69148 1.00000
  O7 O 0.71412 0.12381 0.02061 1.00000
  O8 O 0.28588 0.87619 0.97939 1.00000
  O9 O 0.82945 0.24111 0.52651 1.00000
  O10 O 0.17055 0.75889 0.47349 1.00000
  O11 O 0.39658 0.47727 0.64649 1.00000
  O12 O 0.13669 0.32188 0.27463 1.00000
  O13 O 0.60342 0.52273 0.35351 1.00000
  O14 O 0.86331 0.67812 0.72537 1.00000

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